Structure of PDB 4du2 Chain B Binding Site BS02

Receptor Information
>4du2 Chain B (length=444) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQAPKFVRDLAGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLRRENKRQFQEDIKV
MNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITF
LAAGHEATSGLLSFALYFLVKNPHELQKAAEEAARVLVDPVPSHKQVKQL
KYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLH
RDKTVWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEAT
LVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand IDLDP
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1CCN)O)O
ACDLabs 10.04Oc1ccc(cc1O)CCN
FormulaC8 H11 N O2
NameL-DOPAMINE;
DOPAMINE
ChEMBLCHEMBL59
DrugBankDB00988
ZINCZINC000000033882
PDB chain4du2 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4du2 Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F87 A264 A328 A330 L437
Binding residue
(residue number reindexed from 1)		F85 A253 A317 A319 L426
Annotation score1
Binding affinityMOAD: Kd=3.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) A268 F393 C400
Catalytic site (residue number reindexed from 1) A257 F382 C389
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:4du2, PDBe:4du2, PDBj:4du2
PDBsum4du2
PubMed22659321
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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